(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

C9H15O8- — CID 102024645

IUPAC(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
SMILESC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/p-1/t3-,4+,5+,6-,7-,9-/m0/s1
InChIKeyUHBAFOKDFZXQAZ-DHGOSONXSA-M
MW251.21 g/mol
LogP-4.06
Rot. Bonds4

About (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 102024645) has the molecular formula C9H15O8- and a molecular weight of 251.21 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
PubChem CID102024645
Molecular FormulaC9H15O8-
Molecular Weight251.21 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
SMILESC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/p-1/t3-,4+,5+,6-,7-,9-/m0/s1
InChIKeyUHBAFOKDFZXQAZ-DHGOSONXSA-M
XLogP-4.06
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-4.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?
The IUPAC name of (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (CID 102024645) is (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.
What is the SMILES notation for (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?
The canonical SMILES for (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?
The InChIKey is UHBAFOKDFZXQAZ-DHGOSONXSA-M. The full InChI is InChI=1S/C9H16O8/c1-3(8(14)15)16-9-7(13)6(12)5(11)4(2-10)17-9/h3-7,9-13H,2H2,1H3,(H,14,15)/p-1/t3-,4+,5+,6-,7-,9-/m0/s1.
What are the key properties of (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 251.21 g/mol, XLogP of -4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 102024645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).